IngredientID 9447

Acetylbarlerin

C21H30O13

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9447
Core Entity Id: 13669
Source Entity Count: 1
Preferred Name: Acetylbarlerin
Name En
Pubchem Id: 6453480
Smiles Canonical: CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C
Molecular Formula: C21H30O13
Molecular Weight: 490.4580
Inchikey: RWVBOALDCWZGDK-YHYLEVARSA-N
Inchi: InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,19+,20-,21-/m0/s1
Isomeric Smiles: CC(=O)O[C@H]1C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C
Cas Id
Ob Score
Mol Logp: -1.8943
Num H Donors: 4
Num H Acceptors: 13
Num Rotatable Bonds: 6
Drug Likeness: 0.2390
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Acetylbarlerin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acetylbarlerin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

acetylbarlerin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

57420-45-8

Role

alias

Source

HERB_v2

Preferred

Name

57420-45-8

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID80128498

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID80128498

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20206007

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20206007

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

57420-45-8Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-DTXCID80128498DTXSID20206007Methyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidmethyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylatemethyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014453

Npass

NPC280627

Tcmid

330

Pub Chem

6453480

Tcmbank

TCMBANKIN038281

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,19+,20-,21-/m0/s1

Mol Wt

490.4580000000003

Smiles

CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C

Mol Log P

-1.894299999999995

In Ch Ikey

RWVBOALDCWZGDK-YHYLEVARSA-N

Mol2 Path

/TCM_database/2007_3d_all/00330.mol2

Reference

5456

Num Hdonors

Drug Likeness

0.239

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C

Canonical Smiles

CC(=O)OC1CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C

Herb Alias Names

57420-45-8DTXSID20206007Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylateMethyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1S,4as,5R,7S,7as)-5,7-bis(acetyloxy)-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidDTXCID80128498

Molecular Weight

490.5 g/mol

Molecular Formula

C21H30O13

Molecular Formula

C21H30O13

Num Rotatable Bonds